(4-phenylphenyl)sulfanyl 2-methylidenedecanoate

C23H28O2S — CID 175054241

IUPAC(4-phenylphenyl)sulfanyl 2-methylidenedecanoate
SMILESC=C(CCCCCCCC)C(=O)OSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H28O2S/c1-3-4-5-6-7-9-12-19(2)23(24)25-26-22-17-15-21(16-18-22)20-13-10-8-11-14-20/h8,10-11,13-18H,2-7,9,12H2,1H3
InChIKeyCBMNJUDZNDDACF-UHFFFAOYSA-N
MW368.54 g/mol
LogP7.21
Rot. Bonds11

About (4-phenylphenyl)sulfanyl 2-methylidenedecanoate

(4-phenylphenyl)sulfanyl 2-methylidenedecanoate (PubChem CID 175054241) has the molecular formula C23H28O2S and a molecular weight of 368.54 g/mol. Its IUPAC name is (4-phenylphenyl)sulfanyl 2-methylidenedecanoate.

Molecular Properties

Compound Name(4-phenylphenyl)sulfanyl 2-methylidenedecanoate
PubChem CID175054241
Molecular FormulaC23H28O2S
Molecular Weight368.54 g/mol
Exact Mass368.18
IUPAC Name(4-phenylphenyl)sulfanyl 2-methylidenedecanoate
SMILESC=C(CCCCCCCC)C(=O)OSc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C23H28O2S/c1-3-4-5-6-7-9-12-19(2)23(24)25-26-22-17-15-21(16-18-22)20-13-10-8-11-14-20/h8,10-11,13-18H,2-7,9,12H2,1H3
InChIKeyCBMNJUDZNDDACF-UHFFFAOYSA-N
XLogP7.21
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.54
LogP ≤ 57.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(4-phenylphenyl)sulfanyl 2-methylprop-2-enoate
CID 139698349
phenyl 2-methylidenenonanoate
CID 102083402
1,1'-biphenyl;heptadecan-9-one
CID 19613965
1,1'-biphenyl;methyl tetradecanoate
CID 175273282
2-[(4-phenylphenyl)sulfanylmethylidene]pentanoic acid
CID 175107636
2-methylidenetetradecanoyl 2-methylidenetetradecanoate
CID 175288875
1,1'-biphenyl;hexadecane
CID 173308514
2-methylidene-N-octyl-N-phenylundecanamide
CID 54081211
[1-(2-methylprop-2-enoyloxy)-1-(4-phenylphenoxy)nonyl] 2-methylprop-2-enoate
CID 142725494
2-methylidene-9-(4-phenylphenoxy)nonanoic acid
CID 118914936
ethyl 2-methylideneicosanoate
CID 22336431
trifluoromethyl 2-methylidenedecanoate
CID 90990908

Frequently Asked Questions

What is the IUPAC name of (4-phenylphenyl)sulfanyl 2-methylidenedecanoate?
The IUPAC name of (4-phenylphenyl)sulfanyl 2-methylidenedecanoate (CID 175054241) is (4-phenylphenyl)sulfanyl 2-methylidenedecanoate.
What is the SMILES notation for (4-phenylphenyl)sulfanyl 2-methylidenedecanoate?
The canonical SMILES for (4-phenylphenyl)sulfanyl 2-methylidenedecanoate is C=C(CCCCCCCC)C(=O)OSc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (4-phenylphenyl)sulfanyl 2-methylidenedecanoate?
The InChIKey is CBMNJUDZNDDACF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28O2S/c1-3-4-5-6-7-9-12-19(2)23(24)25-26-22-17-15-21(16-18-22)20-13-10-8-11-14-20/h8,10-11,13-18H,2-7,9,12H2,1H3.
What are the key properties of (4-phenylphenyl)sulfanyl 2-methylidenedecanoate?
(4-phenylphenyl)sulfanyl 2-methylidenedecanoate has a molecular weight of 368.54 g/mol, XLogP of 7.21, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-phenylphenyl)sulfanyl 2-methylidenedecanoate is sourced from PubChem (CID 175054241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).